<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div>to add my 5 cents to the thread: not all vibrational mode are IR active. The IR activity is what is usually nicknamed as "oscillator strength" of the vibrational mode, which is a linear combination of the ionic effective (Born) charges, the linear coefficient being suitable components of the vibrational eigenmode. all the necessary ingredients are calculated by QE. the theory can be learnt in many textbooks. Stefano</div><div><br></div><div><br></div><div>On Jan 19, 2009, at 2:15 AM, Axel Kohlmeyer wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>for all practical purposes, there are no differences between phonons<br>and infrared frequencies. axel.<br><br>On 1/18/09, Jonas Baltrusaitis <<a href="mailto:jasius_1@yahoo.com">jasius_1@yahoo.com</a>> wrote:<br><blockquote type="cite">I see the problem now. I am so used to calculating Hessian upon each atom<br></blockquote><blockquote type="cite">displacement in non-plane wave type calculations. Are there any examples on<br></blockquote><blockquote type="cite">how to setup calculations to eventually get IR frequencies?<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">JOnas<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">--- On Sun, 1/18/09, <a href="mailto:j.antonio.montoya@gmail.com">j.antonio.montoya@gmail.com</a><br></blockquote><blockquote type="cite"><<a href="mailto:j.antonio.montoya@gmail.com">j.antonio.montoya@gmail.com</a>> wrote:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><blockquote type="cite">From: <a href="mailto:j.antonio.montoya@gmail.com">j.antonio.montoya@gmail.com</a> <<a href="mailto:j.antonio.montoya@gmail.com">j.antonio.montoya@gmail.com</a>><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Subject: Re: [Pw_forum] vibrational frequencies<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">To: <a href="mailto:jasius_1@yahoo.com">jasius_1@yahoo.com</a>, "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Date: Sunday, January 18, 2009, 3:23 PM<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Dear Jonas,<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">From the phonon calculation you can automatically get the<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">IR and Raman active frequencies, and with a bit more of<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">effort also the intensities.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">If you don't know the relation between phonons and the<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">frequencies you are looking for, please read a book on solid<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">state physics, or in IR spectroscopy.<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Javier Montoya<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">CIW, DC 20015<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">USA<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Sent via BlackBerry by AT&T<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">-----Original Message-----<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">From: Jonas Baltrusaitis <<a href="mailto:jasius_1@yahoo.com">jasius_1@yahoo.com</a>><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Date: Sun, 18 Jan 2009 14:27:29<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">To: PWSCF Forum<<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>>; lan<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">haiping<<a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Subject: Re: [Pw_forum] vibrational frequencies<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Well, I did my homework but couldn't find anything<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">about calculating vibrational frequencies (infrared<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">spectrum). Only phonon frequencies... IAny clues?<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">JOnas Baltrusaitis<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">University of IOwa<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">--- On Sat, 1/17/09, lan haiping<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><<a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>> wrote:<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">From: lan haiping <<a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Subject: Re: [Pw_forum] vibrational frequencies<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">To: <a href="mailto:jasius_1@yahoo.com">jasius_1@yahoo.com</a>, "PWSCF Forum"<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Date: Saturday, January 17, 2009, 9:40 PM<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Hi,<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Please take a look at <a href="http://www.quantum-espresso.org">www.quantum-espresso.org</a> or the<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">userguide along with<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">the QE package.<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">A simple answer is "Yes"!<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">And please supply your affiliation!<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">best<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">On Sun, Jan 18, 2009 at 1:36 PM, Jonas Baltrusaitis<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><<a href="mailto:jasius_1@yahoo.com">jasius_1@yahoo.com</a>>wrote:<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Can pwscf calculate vibrational frequencies<br></blockquote></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">(IR)?<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">_______________________________________________<br></blockquote></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Pw_forum mailing list<br></blockquote></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br></blockquote></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">--<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Hai-Ping Lan<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Department of Electronics ,<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite">Peking University , Bejing, 100871<br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><blockquote type="cite"><a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>, <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a><br></blockquote></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">_______________________________________________<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">Pw_forum mailing list<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite"><a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></blockquote></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">_______________________________________________<br></blockquote><blockquote type="cite">Pw_forum mailing list<br></blockquote><blockquote type="cite"><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br></blockquote><blockquote type="cite"><a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><br><br>-- <br>=======================================================================<br>Axel Kohlmeyer akohlmey@cmm.chem.upenn.edu <a href="http://www.cmm.upenn.edu">http://www.cmm.upenn.edu</a><br> Center for Molecular Modeling -- University of Pennsylvania<br>Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323<br>tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425<br>=======================================================================<br>If you make something idiot-proof, the universe creates a better idiot.<br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://www.democritos.it/mailman/listinfo/pw_forum<br></div></blockquote></div><br><div apple-content-edited="true"> <span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">---</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">&</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">DEMOCRITOS National Simulation Center - Trieste</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://www.sissa.it/~baroni">http://www.sissa.it/~baroni</a> / [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><br style="font-size: 12px; "></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><span class="Apple-style-span" style="font-size: 14px; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br></span></font></div></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Why? See:</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div><div><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br class="webkit-block-placeholder"></span></font></div></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"> </div><br></body></html>